L-Leucinamide hydrogensquarate: spectroscopic and structural elucidation.
The hydrogensquarate [LeuNH(2)] (HSq) of L-leucinamide has been synthesized and its structure has been determined by single crystal X-ray diffraction. A three dimensional network is formed by hydrogen bonds with participation of the O=C-NH(2) function, the hydrogensquarate ion and the N(+)H(3) group [NH(2)...O=C((Sq)) (2.840 and 2.749 A), ((Sq))OH...O=C(NH(2)) (2.618 A), NH(3) (+)...O=C((Sq)) (3.246, 2.804 and 2.823 A)], respectively. A theoretical approximation of the electronic structure was carried out by means of ab initio UMP2 and MP2 level of theory at the 6-311++G** basis set. The IR-spectroscopic assignment in the solid-phase was obtained by linear-polarized IR-spectroscopy of oriented samples as colloid suspensions in a nematic host and application of the reducing-difference procedure for the interpretation of polarized IR-spectra.
Kolev
Tsonko
T
Institut für Umweltforschung, Universität Dortmund, Otto-Hahn-Strasse 6, 44221, Dortmund, Germany.
Zareva
Sonya
S
Mayer-Figge
Heike
H
Spiteller
Michael
M
Sheldrick
William S
WS
Koleva
Bojidarka B
BB
D003460:Crystallization; D003503:Cyclobutanes / Q000138:chemical synthesis* / Q000737:chemistry; D006860:Hydrogen Bonding; D007930:Leucine / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000737:chemistry; D015394:Molecular Structure; D014961:X-Ray Diffraction
D003503:Cyclobutanes; D007930:Leucine; C013086:leucinamide